#------------------------------------------------------------------------------
#$Date: 2023-01-13 03:00:40 +0100 (Fri 13 de Jan de 2023) $
#$Revision: 280323 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/61/7246124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246124
loop_
_publ_author_name
'Zhang, Guoqi'
'Zheng, Shengping'
'Neary, Michelle C.'
_publ_section_title
;
 An ionic Fe-based metal--organic-framework with
 4′-pyridyl-2,2′:6′,2′′-terpyridine for
 catalytic hydroboration of alkynes
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2225
_journal_page_last               2232
_journal_paper_doi               10.1039/D2RA08040K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety
'C80 H56 Cl2 Fe3 N16, 2(Cl6 Fe2 O), 6(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C86 H92 Cl14 Fe7 N16 O14'
_chemical_formula_weight         2461.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-04 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.840(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.759(2)
_cell_length_b                   44.011(6)
_cell_length_c                   17.302(3)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.30
_cell_volume                     11357(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            201893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.327
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_platon_squeeze_details
; 
The unit cell contains an additional amount of unknown solvent
that has been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON. 
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic 
Tool, Utrecht University, Utrecht, The Netherlands. 
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13. 
;
_refine_diff_density_max         1.880
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         20069
_refine_ls_number_restraints     2705
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+483.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3060
_refine_ls_wR_factor_ref         0.3157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16166
_reflns_number_total             20069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra08040k2.cif
_cod_data_source_block           gz1135rev_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246124
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.843
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.21587(12) 0.50390(4) 0.73205(11) 0.0168(4) Uani 1 1 d . U . . .
Fe2 Fe -0.17874(10) 0.25145(3) 0.70803(9) 0.0075(3) Uani 1 1 d . U . . .
Fe3 Fe 0.57040(10) 0.25939(3) 0.95739(9) 0.0086(3) Uani 1 1 d . U . . .
Fe4 Fe 0.56909(17) 0.63827(6) 0.47215(17) 0.0508(7) Uani 1 1 d . U . . .
Fe5 Fe 0.47291(16) 0.58477(5) 0.56567(14) 0.0377(5) Uani 1 1 d . U . . .
Fe6 Fe 0.14465(12) 0.37742(4) 0.91539(11) 0.0198(4) Uani 1 1 d . U . . .
Fe7 Fe -0.01577(12) 0.38756(4) 1.00666(11) 0.0190(4) Uani 1 1 d . U . . .
O1 O 0.5394(8) 0.6120(3) 0.5333(7) 0.048(3) Uani 1 1 d . U . . .
O2 O 0.0734(6) 0.39332(19) 0.9650(6) 0.028(2) Uani 1 1 d . U . . .
Cl1 Cl -0.17693(17) 0.25266(6) 0.84667(16) 0.0129(5) Uani 1 1 d . U . . .
Cl2 Cl -0.18541(17) 0.25287(6) 0.56664(16) 0.0126(5) Uani 1 1 d . U . . .
Cl3 Cl 0.4794(4) 0.67740(15) 0.4506(8) 0.157(5) Uani 1 1 d . U . . .
Cl4 Cl 0.5609(5) 0.61564(13) 0.3524(3) 0.090(2) Uani 1 1 d . U . . .
Cl5 Cl 0.7092(3) 0.65322(10) 0.5237(3) 0.0458(10) Uani 1 1 d . U . . .
Cl6 Cl 0.4964(3) 0.53841(10) 0.5324(3) 0.0554(12) Uani 1 1 d . U . . .
Cl7 Cl 0.3266(3) 0.59379(12) 0.5044(3) 0.0552(12) Uani 1 1 d . U . . .
Cl8 Cl 0.4990(3) 0.58754(11) 0.7003(3) 0.0504(11) Uani 1 1 d . U . . .
Cl9 Cl 0.1086(2) 0.39100(8) 0.7845(2) 0.0309(8) Uani 1 1 d . U . . .
Cl10 Cl 0.2851(2) 0.39252(8) 0.9786(2) 0.0291(7) Uani 1 1 d . U . . .
Cl11 Cl 0.1369(2) 0.32718(7) 0.9188(2) 0.0325(8) Uani 1 1 d . U . . .
Cl12 Cl 0.0019(3) 0.41495(9) 1.1189(2) 0.0381(9) Uani 1 1 d . U . . .
Cl13 Cl -0.1468(2) 0.40062(7) 0.9178(2) 0.0306(8) Uani 1 1 d . U . . .
Cl14 Cl -0.0188(2) 0.33899(8) 1.0379(2) 0.0331(8) Uani 1 1 d . U . . .
N1 N -0.2586(7) 0.5166(2) 0.6154(7) 0.022(2) Uani 1 1 d . U . . .
N2 N -0.2289(6) 0.5455(2) 0.7470(6) 0.0151(18) Uani 1 1 d . U . . .
N3 N -0.1773(6) 0.5049(2) 0.8533(7) 0.0174(19) Uani 1 1 d . U . . .
N4 N -0.3143(6) 0.7009(2) 0.7940(6) 0.0127(18) Uani 1 1 d . U . . .
N5 N -0.0905(7) 0.5016(2) 0.7327(6) 0.022(2) Uani 1 1 d . U . . .
N6 N -0.2080(7) 0.4616(2) 0.7187(6) 0.0154(18) Uani 1 1 d . U . . .
N7 N -0.3369(7) 0.4927(2) 0.7280(6) 0.0176(19) Uani 1 1 d . U . . .
N8 N -0.1767(6) 0.3021(2) 0.7061(5) 0.0119(18) Uani 1 1 d . U . . .
N9 N 0.5306(6) 0.2916(2) 1.0191(6) 0.0106(12) Uani 1 1 d . U . . .
N10 N 0.4455(6) 0.2586(2) 0.9007(5) 0.0093(11) Uani 1 1 d . U . . .
N11 N 0.5696(6) 0.2281(2) 0.8735(6) 0.0106(12) Uani 1 1 d . U . . .
N12 N -0.0241(6) 0.2469(2) 0.7534(5) 0.0114(18) Uani 1 1 d . U . . .
N13 N 0.5723(6) 0.2258(2) 1.0331(6) 0.0110(12) Uani 1 1 d . U . . .
N14 N 0.6937(6) 0.2579(2) 1.0137(5) 0.0093(11) Uani 1 1 d . U . . .
N15 N 0.6093(6) 0.2934(2) 0.9012(6) 0.0110(12) Uani 1 1 d . U . . .
N16 N 1.1659(6) 0.2460(2) 1.1638(5) 0.0076(17) Uani 1 1 d . U . . .
C1 C -0.2741(10) 0.4994(3) 0.5495(9) 0.029(3) Uani 1 1 d . U . . .
H1A H -0.264812 0.478164 0.556828 0.035 Uiso 1 1 calc R U . . .
C2 C -0.3034(12) 0.5108(3) 0.4695(10) 0.041(4) Uani 1 1 d . U . . .
H2A H -0.317666 0.497479 0.423781 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3109(12) 0.5419(4) 0.4594(10) 0.040(3) Uani 1 1 d . U . . .
H3A H -0.329638 0.550576 0.406312 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2902(10) 0.5604(3) 0.5292(8) 0.030(3) Uani 1 1 d . U . . .
H4A H -0.290764 0.581880 0.523820 0.036 Uiso 1 1 calc R U . . .
C5 C -0.2691(8) 0.5474(3) 0.6052(8) 0.020(2) Uani 1 1 d . U . . .
C6 C -0.2552(8) 0.5643(3) 0.6814(7) 0.016(2) Uani 1 1 d . U . . .
C7 C -0.2722(8) 0.5945(3) 0.6913(7) 0.017(2) Uani 1 1 d . U . . .
H7A H -0.289974 0.607588 0.645102 0.020 Uiso 1 1 calc R U . . .
C8 C -0.2636(8) 0.6061(3) 0.7685(7) 0.016(2) Uani 1 1 d . U . . .
C9 C -0.2326(8) 0.5863(3) 0.8352(7) 0.014(2) Uani 1 1 d . U . . .
H9A H -0.223625 0.593563 0.888944 0.017 Uiso 1 1 calc R U . . .
C10 C -0.2151(8) 0.5566(3) 0.8228(7) 0.015(2) Uani 1 1 d . U . . .
C11 C -0.1807(7) 0.5325(3) 0.8855(8) 0.015(2) Uani 1 1 d . U . . .
C12 C -0.1548(10) 0.5373(3) 0.9696(9) 0.030(3) Uani 1 1 d . U . . .
H12A H -0.158589 0.556905 0.991001 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1243(10) 0.5134(3) 1.0201(9) 0.033(3) Uani 1 1 d . U . . .
H13A H -0.106553 0.516159 1.077540 0.040 Uiso 1 1 calc R U . . .
C14 C -0.1189(10) 0.4848(3) 0.9881(9) 0.030(3) Uani 1 1 d . U . . .
H14A H -0.096895 0.467829 1.022916 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1461(9) 0.4817(3) 0.9056(8) 0.022(2) Uani 1 1 d . U . . .
H15A H -0.142961 0.462149 0.883526 0.026 Uiso 1 1 calc R U . . .
C16 C -0.2832(8) 0.6382(3) 0.7788(7) 0.016(2) Uani 1 1 d . U . . .
C17 C -0.2383(8) 0.6545(3) 0.8501(7) 0.017(2) Uani 1 1 d . U . . .
H17A H -0.196703 0.644527 0.895309 0.020 Uiso 1 1 calc R U . . .
C18 C -0.2554(8) 0.6850(2) 0.8535(7) 0.012(2) Uani 1 1 d . U . . .
H18A H -0.223001 0.695575 0.901877 0.015 Uiso 1 1 calc R U . . .
C19 C -0.3608(8) 0.6847(3) 0.7258(7) 0.015(2) Uani 1 1 d . U . . .
H19A H -0.404107 0.695187 0.682925 0.018 Uiso 1 1 calc R U . . .
C20 C -0.3488(8) 0.6546(3) 0.7156(8) 0.017(2) Uani 1 1 d . U . . .
H20A H -0.383434 0.644476 0.667160 0.021 Uiso 1 1 calc R U . . .
C21 C -0.0348(9) 0.5254(3) 0.7373(9) 0.028(3) Uani 1 1 d . U . . .
H21A H -0.055283 0.545384 0.742300 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0511(11) 0.5214(4) 0.7348(12) 0.047(4) Uani 1 1 d . U . . .
H22A H 0.089229 0.538368 0.737860 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0812(10) 0.4921(3) 0.7277(11) 0.040(4) Uani 1 1 d . U . . .
H23A H 0.140566 0.488861 0.727215 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0238(9) 0.4680(3) 0.7214(11) 0.037(3) Uani 1 1 d . U . . .
H24A H 0.042384 0.448026 0.714036 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0608(8) 0.4731(3) 0.7258(8) 0.022(2) Uani 1 1 d . U . . .
C26 C -0.1294(8) 0.4492(3) 0.7179(8) 0.018(2) Uani 1 1 d . U . . .
C27 C -0.1193(8) 0.4183(3) 0.7144(8) 0.019(2) Uani 1 1 d . U . . .
H27A H -0.063428 0.409723 0.716190 0.023 Uiso 1 1 calc R U . . .
C28 C -0.1949(8) 0.3994(3) 0.7081(8) 0.019(2) Uani 1 1 d . U . . .
C29 C -0.2754(8) 0.4128(3) 0.7047(7) 0.018(2) Uani 1 1 d . U . . .
H29A H -0.327333 0.400688 0.696779 0.021 Uiso 1 1 calc R U . . .
C30 C -0.2801(8) 0.4440(3) 0.7129(7) 0.017(2) Uani 1 1 d . U . . .
C31 C -0.3563(9) 0.4623(3) 0.7185(8) 0.023(2) Uani 1 1 d . U . . .
C32 C -0.4360(9) 0.4501(3) 0.7166(9) 0.027(3) Uani 1 1 d . U . . .
H32A H -0.445707 0.428824 0.710977 0.033 Uiso 1 1 calc R U . . .
C33 C -0.5041(10) 0.4697(3) 0.7233(10) 0.038(3) Uani 1 1 d . U . . .
H33A H -0.560220 0.461756 0.722973 0.045 Uiso 1 1 calc R U . . .
C34 C -0.4881(9) 0.5007(3) 0.7302(10) 0.037(3) Uani 1 1 d . U . . .
H34A H -0.533834 0.514286 0.732841 0.045 Uiso 1 1 calc R U . . .
C35 C -0.4050(9) 0.5115(3) 0.7333(8) 0.024(3) Uani 1 1 d . U . . .
H35A H -0.394140 0.532733 0.739192 0.029 Uiso 1 1 calc R U . . .
C36 C -0.1863(8) 0.3663(3) 0.7052(8) 0.018(2) Uani 1 1 d . U . . .
C37 C -0.1134(8) 0.3507(3) 0.7593(8) 0.019(2) Uani 1 1 d . U . . .
H37A H -0.064974 0.361712 0.795575 0.022 Uiso 1 1 calc R U . . .
C38 C -0.1124(8) 0.3194(3) 0.7595(8) 0.018(2) Uani 1 1 d . U . . .
H38A H -0.064379 0.309290 0.798938 0.022 Uiso 1 1 calc R U . . .
C39 C -0.2429(8) 0.3173(3) 0.6537(7) 0.018(2) Uani 1 1 d . U . . .
H39A H -0.288028 0.305720 0.615266 0.022 Uiso 1 1 calc R U . . .
C40 C -0.2523(9) 0.3485(3) 0.6499(8) 0.022(3) Uani 1 1 d . U . . .
H40A H -0.302291 0.357795 0.610607 0.026 Uiso 1 1 calc R U . . .
C41 C 0.5839(8) 0.3099(3) 1.0769(7) 0.016(2) Uani 1 1 d . U . . .
H41A H 0.646893 0.306676 1.094166 0.019 Uiso 1 1 calc R U . . .
C42 C 0.5502(8) 0.3335(3) 1.1125(8) 0.019(2) Uani 1 1 d . U . . .
H42A H 0.589034 0.345685 1.154413 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4583(8) 0.3385(3) 1.0850(8) 0.021(3) Uani 1 1 d . U . . .
H43A H 0.433350 0.354545 1.107601 0.025 Uiso 1 1 calc R U . . .
C44 C 0.4035(8) 0.3202(3) 1.0247(7) 0.015(2) Uani 1 1 d . U . . .
H44A H 0.340433 0.323156 1.006470 0.018 Uiso 1 1 calc R U . . .
C45 C 0.4411(7) 0.2975(2) 0.9910(7) 0.012(2) Uani 1 1 d . U . . .
C46 C 0.3924(7) 0.2773(2) 0.9247(7) 0.0115(19) Uani 1 1 d . U . . .
C47 C 0.3011(7) 0.2748(3) 0.8923(6) 0.012(2) Uani 1 1 d . U . . .
H47A H 0.263640 0.288102 0.910110 0.014 Uiso 1 1 calc R U . . .
C48 C 0.2622(7) 0.2524(3) 0.8321(6) 0.012(2) Uani 1 1 d . U . . .
C49 C 0.3195(7) 0.2340(3) 0.8067(7) 0.014(2) Uani 1 1 d . U . . .
H49A H 0.295992 0.219213 0.765263 0.017 Uiso 1 1 calc R U . . .
C50 C 0.4113(7) 0.2373(3) 0.8424(7) 0.011(2) Uani 1 1 d . U . . .
C51 C 0.4852(7) 0.2199(3) 0.8253(7) 0.011(2) Uani 1 1 d . U . . .
C52 C 0.4707(8) 0.1979(3) 0.7646(7) 0.016(2) Uani 1 1 d . U . . .
H52A H 0.411721 0.192794 0.731236 0.020 Uiso 1 1 calc R U . . .
C53 C 0.5457(8) 0.1836(3) 0.7541(8) 0.019(2) Uani 1 1 d . U . . .
H53A H 0.538447 0.168421 0.713280 0.022 Uiso 1 1 calc R U . . .
C54 C 0.6290(7) 0.1917(3) 0.8033(7) 0.0159(16) Uani 1 1 d . U . . .
H54A H 0.680440 0.182105 0.797017 0.019 Uiso 1 1 calc R U . . .
C55 C 0.6390(8) 0.2137(3) 0.8622(7) 0.0159(16) Uani 1 1 d . U . . .
H55A H 0.697766 0.218878 0.896026 0.019 Uiso 1 1 calc R U . . .
C56 C 0.1632(7) 0.2488(3) 0.8039(7) 0.011(2) Uani 1 1 d . U . . .
C57 C 0.1158(7) 0.2544(3) 0.8596(7) 0.014(2) Uani 1 1 d . U . . .
H57A H 0.146701 0.259160 0.915200 0.017 Uiso 1 1 calc R U . . .
C58 C 0.0233(7) 0.2528(3) 0.8306(7) 0.013(2) Uani 1 1 d . U . . .
H58A H -0.008406 0.256035 0.868145 0.016 Uiso 1 1 calc R U . . .
C59 C 0.0210(7) 0.2402(3) 0.7022(7) 0.014(2) Uani 1 1 d . U . . .
H59A H -0.011911 0.235161 0.647270 0.017 Uiso 1 1 calc R U . . .
C60 C 0.1143(8) 0.2403(3) 0.7261(7) 0.017(2) Uani 1 1 d . U . . .
H60A H 0.143913 0.234434 0.688517 0.021 Uiso 1 1 calc R U . . .
C61 C 0.5010(8) 0.2117(3) 1.0442(7) 0.017(2) Uani 1 1 d . U . . .
H61A H 0.442413 0.217803 1.012006 0.020 Uiso 1 1 calc R U . . .
C62 C 0.5098(8) 0.1888(3) 1.1000(8) 0.022(3) Uani 1 1 d . U . . .
H62A H 0.457756 0.179444 1.105716 0.027 Uiso 1 1 calc R U . . .
C63 C 0.5946(9) 0.1791(3) 1.1486(9) 0.026(3) Uani 1 1 d . U . . .
H63A H 0.601819 0.163309 1.187691 0.031 Uiso 1 1 calc R U . . .
C64 C 0.6686(8) 0.1937(3) 1.1370(9) 0.024(3) Uani 1 1 d . U . . .
H64A H 0.727496 0.187295 1.167348 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6566(7) 0.2173(3) 1.0820(7) 0.013(2) Uani 1 1 d . U . . .
C66 C 0.7286(7) 0.2356(3) 1.0691(7) 0.013(2) Uani 1 1 d . U . . .
C67 C 0.8208(7) 0.2315(3) 1.1041(7) 0.013(2) Uani 1 1 d . U . . .
H67A H 0.844148 0.215455 1.141607 0.015 Uiso 1 1 calc R U . . .
C68 C 0.8782(7) 0.2516(3) 1.0825(6) 0.0112(14) Uani 1 1 d . U . . .
C69 C 0.8416(7) 0.2759(2) 1.0294(7) 0.011(2) Uani 1 1 d . U . . .
H69A H 0.879308 0.290743 1.017400 0.013 Uiso 1 1 calc R U . . .
C70 C 0.7487(7) 0.2776(2) 0.9946(6) 0.0083(19) Uani 1 1 d . U . . .
C71 C 0.6989(7) 0.2995(3) 0.9306(6) 0.011(2) Uani 1 1 d . U . . .
C72 C 0.7353(8) 0.3243(3) 0.9043(7) 0.017(2) Uani 1 1 d . U . . .
H72A H 0.797625 0.328414 0.927047 0.021 Uiso 1 1 calc R U . . .
C73 C 0.6808(8) 0.3431(3) 0.8446(8) 0.022(3) Uani 1 1 d . U . . .
H73A H 0.705626 0.359816 0.824632 0.027 Uiso 1 1 calc R U . . .
C74 C 0.5906(8) 0.3372(3) 0.8145(8) 0.022(3) Uani 1 1 d . U . . .
H74A H 0.551945 0.349849 0.773542 0.027 Uiso 1 1 calc R U . . .
C75 C 0.5566(7) 0.3124(3) 0.8454(7) 0.011(2) Uani 1 1 d . U . . .
H75A H 0.493799 0.308792 0.826154 0.014 Uiso 1 1 calc R U . . .
C76 C 0.9768(7) 0.2485(3) 1.1111(7) 0.0112(14) Uani 1 1 d . U . . .
C77 C 1.0258(8) 0.2368(3) 1.1888(7) 0.014(2) Uani 1 1 d . U . . .
H77A H 0.996026 0.229589 1.224986 0.017 Uiso 1 1 calc R U . . .
C78 C 1.1178(7) 0.2360(3) 1.2106(7) 0.014(2) Uani 1 1 d . U . . .
H78A H 1.149924 0.227780 1.262587 0.017 Uiso 1 1 calc R U . . .
C79 C 1.1171(8) 0.2559(2) 1.0870(7) 0.013(2) Uani 1 1 d . U . . .
H79A H 1.148278 0.261956 1.050792 0.015 Uiso 1 1 calc R U . . .
C80 C 1.0263(7) 0.2574(3) 1.0608(7) 0.012(2) Uani 1 1 d . U . . .
H80A H 0.995638 0.264595 1.007290 0.015 Uiso 1 1 calc R U . . .
O101 O 0.3622(7) 0.3342(3) 0.7420(7) 0.046(2) Uani 1 1 d D U . . .
H101 H 0.385103 0.345335 0.714525 0.055 Uiso 1 1 calc R U . . .
C101 C 0.3420(11) 0.3519(4) 0.8020(8) 0.049(4) Uani 1 1 d D U . . .
H10A H 0.304849 0.340038 0.826607 0.073 Uiso 1 1 calc R U . . .
H10B H 0.309456 0.370228 0.776562 0.073 Uiso 1 1 calc R U . . .
H10C H 0.397864 0.357762 0.844297 0.073 Uiso 1 1 calc R U . . .
O102 O 0.7729(7) 0.3342(2) 1.1904(7) 0.046(2) Uani 1 1 d D U . . .
H102 H 0.772316 0.341430 1.235206 0.068 Uiso 1 1 calc R U . . .
C102 C 0.7938(14) 0.3575(4) 1.1432(11) 0.073(6) Uani 1 1 d D U . . .
H10D H 0.765615 0.376501 1.151462 0.109 Uiso 1 1 calc R U . . .
H10E H 0.771204 0.351849 1.085284 0.109 Uiso 1 1 calc R U . . .
H10F H 0.858918 0.360159 1.159982 0.109 Uiso 1 1 calc R U . . .
O103 O -0.7110(8) 0.4609(3) 0.7413(7) 0.058(3) Uani 1 1 d D U . . .
H103 H -0.709990 0.479953 0.743059 0.087 Uiso 1 1 calc DR U . . .
C103 C -0.6906(18) 0.4492(6) 0.8214(9) 0.095(8) Uani 1 1 d D U . . .
H10G H -0.629293 0.454947 0.853579 0.142 Uiso 1 1 calc R U . . .
H10H H -0.695697 0.426995 0.819104 0.142 Uiso 1 1 calc R U . . .
H10I H -0.732690 0.457538 0.846985 0.142 Uiso 1 1 calc R U . . .
O104 O -0.1590(11) 0.5695(3) 0.3744(9) 0.072(4) Uani 1 1 d D U . . .
H104 H -0.198579 0.563396 0.331936 0.086 Uiso 1 1 calc R U . . .
C104 C -0.1787(19) 0.5996(3) 0.3918(15) 0.093(8) Uani 1 1 d D U . . .
H10J H -0.234749 0.599787 0.404783 0.139 Uiso 1 1 calc R U . . .
H10K H -0.185060 0.612468 0.344034 0.139 Uiso 1 1 calc R U . . .
H10L H -0.129835 0.607326 0.438493 0.139 Uiso 1 1 calc R U . . .
O105 O -0.0230(11) 0.5856(3) 0.6269(11) 0.096(6) Uani 1 1 d D U . . .
H105 H 0.025501 0.589428 0.618600 0.115 Uiso 1 1 calc DR U . . .
C105 C -0.0630(16) 0.6130(4) 0.6401(18) 0.098(9) Uani 1 1 d D U . . .
H10M H -0.048355 0.616508 0.698909 0.147 Uiso 1 1 calc R U . . .
H10N H -0.128173 0.611662 0.614860 0.147 Uiso 1 1 calc R U . . .
H10O H -0.040064 0.629917 0.615669 0.147 Uiso 1 1 calc R U . . .
O106 O 0.1135(19) 0.6049(5) 0.5686(14) 0.37(3) Uani 1 1 d D U . . .
H106 H 0.107650 0.618133 0.601378 0.443 Uiso 1 1 calc DR U . . .
C106 C 0.068(3) 0.6143(12) 0.4877(15) 0.35(3) Uani 1 1 d D U . . .
H10P H 0.021763 0.629082 0.487674 0.522 Uiso 1 1 calc R U . . .
H10Q H 0.040557 0.596670 0.454537 0.522 Uiso 1 1 calc R U . . .
H10R H 0.111164 0.623729 0.464670 0.522 Uiso 1 1 calc R U . . .
O107 O -0.7001(11) 0.5238(4) 0.7438(13) 0.104(6) Uani 1 1 d D U . . .
H7B H -0.706(10) 0.5400(14) 0.7677(17) 0.124 Uiso 1 1 d D U . . .
H7C H -0.648(3) 0.5176(7) 0.769(10) 0.124 Uiso 1 1 d D U . . .
O108 O -0.0679(16) 0.5390(4) 0.5105(15) 0.110(7) Uani 1 1 d D U . . .
H8A H -0.08(2) 0.554(3) 0.480(11) 0.131 Uiso 1 1 d D U . . .
H8B H -0.04(2) 0.546(5) 0.558(6) 0.131 Uiso 1 1 d D U . . .
O109 O -0.7687(15) 0.5556(4) 0.6108(15) 0.123(8) Uani 1 1 d D U . . .
H9B H -0.77(2) 0.5736(13) 0.628(7) 0.147 Uiso 1 1 d D U . . .
H9C H -0.744(19) 0.545(3) 0.6525(19) 0.147 Uiso 1 1 d D U . . .
O110 O -0.9055(14) 0.5235(6) 0.4903(16) 0.113(7) Uani 1 1 d D U . . .
H10S H -0.923(16) 0.541(2) 0.48(2) 0.136 Uiso 1 1 d D U . . .
H10T H -0.948(11) 0.514(5) 0.499(19) 0.136 Uiso 1 1 d D U . . .
O111 O 0.1748(14) 0.6583(6) 0.6403(12) 0.26(2) Uani 1 1 d D U . . .
H11A H 0.1517(15) 0.6574(5) 0.5893(12) 0.312 Uiso 1 1 d D U . . .
H11B H 0.2301(13) 0.6556(9) 0.6499(16) 0.312 Uiso 1 1 d D U . . .
O112 O 0.2843(15) 0.6829(7) 0.5646(13) 0.36(3) Uani 1 1 d D U . . .
H12B H 0.317(2) 0.6738(14) 0.606(2) 0.429 Uiso 1 1 d D U . . .
H12C H 0.2352(13) 0.6858(6) 0.5729(19) 0.429 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N6 177.0(4) . . ?
N2 Fe1 N7 95.8(4) . . ?
N6 Fe1 N7 81.3(4) . . ?
N2 Fe1 N5 101.8(4) . . ?
N6 Fe1 N5 81.0(4) . . ?
N7 Fe1 N5 162.3(4) . . ?
N2 Fe1 N3 81.0(4) . . ?
N6 Fe1 N3 98.1(4) . . ?
N7 Fe1 N3 90.3(4) . . ?
N5 Fe1 N3 91.8(4) . . ?
N2 Fe1 N1 81.3(4) . . ?
N6 Fe1 N1 99.6(4) . . ?
N7 Fe1 N1 91.6(4) . . ?
N5 Fe1 N1 91.7(4) . . ?
N3 Fe1 N1 162.3(4) . . ?
N4 Fe2 N8 177.8(4) 2_446 . ?
N4 Fe2 N12 87.8(3) 2_446 . ?
N8 Fe2 N12 94.1(3) . . ?
N4 Fe2 N16 90.1(3) 2_446 4_465 ?
N8 Fe2 N16 88.0(3) . 4_465 ?
N12 Fe2 N16 177.8(3) . 4_465 ?
N4 Fe2 Cl1 91.3(3) 2_446 . ?
N8 Fe2 Cl1 89.8(2) . . ?
N12 Fe2 Cl1 89.5(2) . . ?
N16 Fe2 Cl1 89.9(2) 4_465 . ?
N4 Fe2 Cl2 91.4(3) 2_446 . ?
N8 Fe2 Cl2 87.4(2) . . ?
N12 Fe2 Cl2 92.4(2) . . ?
N16 Fe2 Cl2 88.2(2) 4_465 . ?
Cl1 Fe2 Cl2 176.75(12) . . ?
N14 Fe3 N10 176.9(4) . . ?
N14 Fe3 N13 80.6(4) . . ?
N10 Fe3 N13 96.9(4) . . ?
N14 Fe3 N15 81.3(4) . . ?
N10 Fe3 N15 101.2(4) . . ?
N13 Fe3 N15 161.9(4) . . ?
N14 Fe3 N9 101.5(4) . . ?
N10 Fe3 N9 80.6(4) . . ?
N13 Fe3 N9 96.8(4) . . ?
N15 Fe3 N9 85.8(4) . . ?
N14 Fe3 N11 96.6(4) . . ?
N10 Fe3 N11 81.4(4) . . ?
N13 Fe3 N11 87.7(4) . . ?
N15 Fe3 N11 95.4(4) . . ?
N9 Fe3 N11 161.8(4) . . ?
O1 Fe4 Cl3 110.0(5) . . ?
O1 Fe4 Cl5 112.7(4) . . ?
Cl3 Fe4 Cl5 110.1(2) . . ?
O1 Fe4 Cl4 108.6(4) . . ?
Cl3 Fe4 Cl4 110.4(4) . . ?
Cl5 Fe4 Cl4 104.8(3) . . ?
O1 Fe5 Cl6 112.1(4) . . ?
O1 Fe5 Cl8 111.0(4) . . ?
Cl6 Fe5 Cl8 109.6(2) . . ?
O1 Fe5 Cl7 110.4(4) . . ?
Cl6 Fe5 Cl7 106.1(2) . . ?
Cl8 Fe5 Cl7 107.4(2) . . ?
O2 Fe6 Cl11 109.5(3) . . ?
O2 Fe6 Cl10 109.3(3) . . ?
Cl11 Fe6 Cl10 109.80(15) . . ?
O2 Fe6 Cl9 113.2(4) . . ?
Cl11 Fe6 Cl9 107.24(16) . . ?
Cl10 Fe6 Cl9 107.76(15) . . ?
O2 Fe7 Cl14 108.5(3) . . ?
O2 Fe7 Cl13 111.1(4) . . ?
Cl14 Fe7 Cl13 109.39(15) . . ?
O2 Fe7 Cl12 112.4(3) . . ?
Cl14 Fe7 Cl12 108.49(17) . . ?
Cl13 Fe7 Cl12 106.93(16) . . ?
Fe4 O1 Fe5 159.5(7) . . ?
Fe6 O2 Fe7 147.7(5) . . ?
C1 N1 C5 118.2(12) . . ?
C1 N1 Fe1 128.5(9) . . ?
C5 N1 Fe1 113.3(8) . . ?
C10 N2 C6 120.1(10) . . ?
C10 N2 Fe1 119.9(8) . . ?
C6 N2 Fe1 120.0(8) . . ?
C15 N3 C11 117.4(11) . . ?
C15 N3 Fe1 127.9(9) . . ?
C11 N3 Fe1 114.6(8) . . ?
C18 N4 C19 115.7(9) . . ?
C18 N4 Fe2 123.6(8) . 2_456 ?
C19 N4 Fe2 119.8(7) . 2_456 ?
C21 N5 C25 119.1(11) . . ?
C21 N5 Fe1 126.1(9) . . ?
C25 N5 Fe1 114.8(8) . . ?
C30 N6 C26 121.1(10) . . ?
C30 N6 Fe1 119.3(8) . . ?
C26 N6 Fe1 119.6(8) . . ?
C31 N7 C35 116.3(11) . . ?
C31 N7 Fe1 115.4(8) . . ?
C35 N7 Fe1 128.3(9) . . ?
C39 N8 C38 115.7(10) . . ?
C39 N8 Fe2 120.2(8) . . ?
C38 N8 Fe2 124.0(8) . . ?
C41 N9 C45 118.6(10) . . ?
C41 N9 Fe3 126.5(8) . . ?
C45 N9 Fe3 114.4(7) . . ?
C46 N10 C50 121.4(9) . . ?
C46 N10 Fe3 118.7(7) . . ?
C50 N10 Fe3 119.6(7) . . ?
C55 N11 C51 117.9(10) . . ?
C55 N11 Fe3 128.4(8) . . ?
C51 N11 Fe3 113.6(7) . . ?
C58 N12 C59 117.6(10) . . ?
C58 N12 Fe2 120.8(7) . . ?
C59 N12 Fe2 121.4(7) . . ?
C61 N13 C65 118.0(10) . . ?
C61 N13 Fe3 127.3(8) . . ?
C65 N13 Fe3 114.7(7) . . ?
C70 N14 C66 119.8(9) . . ?
C70 N14 Fe3 119.5(7) . . ?
C66 N14 Fe3 120.6(7) . . ?
C75 N15 C71 118.0(9) . . ?
C75 N15 Fe3 127.1(7) . . ?
C71 N15 Fe3 114.4(7) . . ?
C78 N16 C79 115.9(9) . . ?
C78 N16 Fe2 123.8(7) . 4_766 ?
C79 N16 Fe2 120.3(7) . 4_766 ?
N1 C1 C2 124.0(13) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 117.7(14) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C2 C3 C4 118.7(15) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.9(13) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 121.2(12) . . ?
N1 C5 C6 114.2(11) . . ?
C4 C5 C6 124.6(12) . . ?
N2 C6 C7 120.3(11) . . ?
N2 C6 C5 110.9(10) . . ?
C7 C6 C5 128.6(11) . . ?
C6 C7 C8 120.6(11) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 117.6(11) . . ?
C7 C8 C16 120.5(10) . . ?
C9 C8 C16 121.9(11) . . ?
C10 C9 C8 120.0(11) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N2 C10 C9 121.4(11) . . ?
N2 C10 C11 110.9(10) . . ?
C9 C10 C11 127.7(11) . . ?
N3 C11 C12 122.0(11) . . ?
N3 C11 C10 113.3(11) . . ?
C12 C11 C10 124.7(11) . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 120.2(14) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 117.9(13) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
N3 C15 C14 123.7(12) . . ?
N3 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
C17 C16 C20 116.6(10) . . ?
C17 C16 C8 122.1(11) . . ?
C20 C16 C8 121.3(11) . . ?
C18 C17 C16 119.2(11) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
N4 C18 C17 125.1(11) . . ?
N4 C18 H18A 117.5 . . ?
C17 C18 H18A 117.5 . . ?
C20 C19 N4 124.2(11) . . ?
C20 C19 H19A 117.9 . . ?
N4 C19 H19A 117.9 . . ?
C19 C20 C16 119.3(11) . . ?
C19 C20 H20A 120.4 . . ?
C16 C20 H20A 120.4 . . ?
N5 C21 C22 121.5(13) . . ?
N5 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C21 C22 C23 119.2(14) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 119.1(14) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.7(14) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N5 C25 C24 121.3(12) . . ?
N5 C25 C26 113.7(11) . . ?
C24 C25 C26 124.9(12) . . ?
N6 C26 C27 121.1(11) . . ?
N6 C26 C25 110.9(10) . . ?
C27 C26 C25 128.0(11) . . ?
C26 C27 C28 118.4(11) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
C29 C28 C27 119.0(11) . . ?
C29 C28 C36 121.2(11) . . ?
C27 C28 C36 119.8(11) . . ?
C30 C29 C28 119.9(11) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
N6 C30 C29 120.4(11) . . ?
N6 C30 C31 111.3(10) . . ?
C29 C30 C31 128.3(11) . . ?
C32 C31 N7 123.9(12) . . ?
C32 C31 C30 123.3(12) . . ?
N7 C31 C30 112.7(11) . . ?
C31 C32 C33 118.7(13) . . ?
C31 C32 H32A 120.7 . . ?
C33 C32 H32A 120.7 . . ?
C34 C33 C32 119.1(13) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C35 C34 C33 119.2(13) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 N7 122.7(12) . . ?
C34 C35 H35A 118.7 . . ?
N7 C35 H35A 118.7 . . ?
C40 C36 C37 116.8(11) . . ?
C40 C36 C28 121.3(11) . . ?
C37 C36 C28 121.8(11) . . ?
C38 C37 C36 119.7(11) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
N8 C38 C37 123.4(11) . . ?
N8 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
N8 C39 C40 125.7(11) . . ?
N8 C39 H39A 117.1 . . ?
C40 C39 H39A 117.1 . . ?
C39 C40 C36 118.4(12) . . ?
C39 C40 H40A 120.8 . . ?
C36 C40 H40A 120.8 . . ?
N9 C41 C42 122.5(11) . . ?
N9 C41 H41A 118.8 . . ?
C42 C41 H41A 118.8 . . ?
C43 C42 C41 118.2(11) . . ?
C43 C42 H42A 120.9 . . ?
C41 C42 H42A 120.9 . . ?
C44 C43 C42 119.6(11) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 119.5(11) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
N9 C45 C44 121.5(10) . . ?
N9 C45 C46 112.8(10) . . ?
C44 C45 C46 125.7(10) . . ?
N10 C46 C47 120.4(10) . . ?
N10 C46 C45 113.4(10) . . ?
C47 C46 C45 125.9(10) . . ?
C46 C47 C48 120.1(10) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 117.9(10) . . ?
C49 C48 C56 123.6(10) . . ?
C47 C48 C56 118.4(10) . . ?
C50 C49 C48 119.3(11) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
N10 C50 C49 120.8(10) . . ?
N10 C50 C51 110.7(9) . . ?
C49 C50 C51 128.5(10) . . ?
N11 C51 C52 122.2(10) . . ?
N11 C51 C50 114.1(10) . . ?
C52 C51 C50 123.8(10) . . ?
C51 C52 C53 118.2(11) . . ?
C51 C52 H52A 120.9 . . ?
C53 C52 H52A 120.9 . . ?
C54 C53 C52 118.9(11) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
C53 C54 C55 120.2(11) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
N11 C55 C54 122.7(11) . . ?
N11 C55 H55A 118.6 . . ?
C54 C55 H55A 118.6 . . ?
C60 C56 C57 117.5(10) . . ?
C60 C56 C48 123.5(10) . . ?
C57 C56 C48 119.0(10) . . ?
C58 C57 C56 117.9(10) . . ?
C58 C57 H57A 121.0 . . ?
C56 C57 H57A 121.0 . . ?
N12 C58 C57 124.1(10) . . ?
N12 C58 H58A 118.0 . . ?
C57 C58 H58A 118.0 . . ?
N12 C59 C60 122.6(11) . . ?
N12 C59 H59A 118.7 . . ?
C60 C59 H59A 118.7 . . ?
C56 C60 C59 119.9(11) . . ?
C56 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
N13 C61 C62 122.6(11) . . ?
N13 C61 H61A 118.7 . . ?
C62 C61 H61A 118.7 . . ?
C61 C62 C63 120.5(11) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 C64 116.9(12) . . ?
C62 C63 H63A 121.5 . . ?
C64 C63 H63A 121.5 . . ?
C65 C64 C63 120.6(11) . . ?
C65 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
N13 C65 C64 121.2(10) . . ?
N13 C65 C66 113.4(10) . . ?
C64 C65 C66 125.4(11) . . ?
N14 C66 C67 121.8(10) . . ?
N14 C66 C65 110.4(9) . . ?
C67 C66 C65 127.8(10) . . ?
C66 C67 C68 118.5(10) . . ?
C66 C67 H67A 120.8 . . ?
C68 C67 H67A 120.8 . . ?
C67 C68 C69 119.4(10) . . ?
C67 C68 C76 123.6(10) . . ?
C69 C68 C76 117.1(10) . . ?
C70 C69 C68 118.4(10) . . ?
C70 C69 H69A 120.8 . . ?
C68 C69 H69A 120.8 . . ?
N14 C70 C69 122.0(10) . . ?
N14 C70 C71 112.1(9) . . ?
C69 C70 C71 125.9(10) . . ?
N15 C71 C72 121.8(10) . . ?
N15 C71 C70 112.5(9) . . ?
C72 C71 C70 125.6(10) . . ?
C71 C72 C73 119.7(11) . . ?
C71 C72 H72A 120.2 . . ?
C73 C72 H72A 120.2 . . ?
C74 C73 C72 119.2(11) . . ?
C74 C73 H73A 120.4 . . ?
C72 C73 H73A 120.4 . . ?
C73 C74 C75 118.7(11) . . ?
C73 C74 H74A 120.7 . . ?
C75 C74 H74A 120.7 . . ?
N15 C75 C74 122.5(10) . . ?
N15 C75 H75A 118.7 . . ?
C74 C75 H75A 118.7 . . ?
C80 C76 C77 116.8(10) . . ?
C80 C76 C68 120.2(10) . . ?
C77 C76 C68 123.1(10) . . ?
C78 C77 C76 118.3(10) . . ?
C78 C77 H77A 120.9 . . ?
C76 C77 H77A 120.9 . . ?
N16 C78 C77 125.1(10) . . ?
N16 C78 H78A 117.5 . . ?
C77 C78 H78A 117.5 . . ?
C80 C79 N16 122.6(10) . . ?
C80 C79 H79A 118.7 . . ?
N16 C79 H79A 118.7 . . ?
C79 C80 C76 121.3(10) . . ?
C79 C80 H80A 119.4 . . ?
C76 C80 H80A 119.4 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 H10A 109.5 . . ?
O101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 O102 H102 109.5 . . ?
O102 C102 H10D 109.5 . . ?
O102 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
O102 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C103 O103 H103 109.5 . . ?
O103 C103 H10G 109.5 . . ?
O103 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
O103 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C104 O104 H104 109.5 . . ?
O104 C104 H10J 109.5 . . ?
O104 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
O104 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 O105 H105 109.5 . . ?
O105 C105 H10M 109.5 . . ?
O105 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
O105 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C106 O106 H106 109.5 . . ?
O106 C106 H10P 109.5 . . ?
O106 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
O106 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
H7B O107 H7C 105(3) . . ?
H8A O108 H8B 106(3) . . ?
H9B O109 H9C 105(3) . . ?
H10S O110 H10T 106(3) . . ?
H11A O111 H11B 105.8(3) . . ?
H12B O112 H12C 105.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.869(10) . ?
Fe1 N6 1.885(9) . ?
Fe1 N7 1.949(11) . ?
Fe1 N5 1.976(11) . ?
Fe1 N3 1.987(11) . ?
Fe1 N1 1.991(11) . ?
Fe2 N4 2.226(9) 2_446 ?
Fe2 N8 2.231(9) . ?
Fe2 N12 2.316(9) . ?
Fe2 N16 2.320(9) 4_465 ?
Fe2 Cl1 2.390(3) . ?
Fe2 Cl2 2.415(3) . ?
Fe3 N14 1.873(9) . ?
Fe3 N10 1.895(9) . ?
Fe3 N13 1.969(9) . ?
Fe3 N15 1.986(9) . ?
Fe3 N9 1.994(9) . ?
Fe3 N11 1.998(10) . ?
Fe4 O1 1.730(12) . ?
Fe4 Cl3 2.182(7) . ?
Fe4 Cl5 2.198(5) . ?
Fe4 Cl4 2.264(7) . ?
Fe5 O1 1.797(12) . ?
Fe5 Cl6 2.184(5) . ?
Fe5 Cl8 2.235(5) . ?
Fe5 Cl7 2.240(5) . ?
Fe6 O2 1.763(9) . ?
Fe6 Cl11 2.217(4) . ?
Fe6 Cl10 2.229(4) . ?
Fe6 Cl9 2.231(4) . ?
Fe7 O2 1.793(9) . ?
Fe7 Cl14 2.210(4) . ?
Fe7 Cl13 2.216(4) . ?
Fe7 Cl12 2.225(4) . ?
N1 C1 1.322(17) . ?
N1 C5 1.370(16) . ?
N2 C10 1.350(15) . ?
N2 C6 1.358(15) . ?
N3 C15 1.346(16) . ?
N3 C11 1.347(15) . ?
N4 C18 1.341(15) . ?
N4 C19 1.371(15) . ?
N5 C21 1.354(17) . ?
N5 C25 1.358(16) . ?
N6 C30 1.353(16) . ?
N6 C26 1.357(16) . ?
N7 C31 1.372(16) . ?
N7 C35 1.380(16) . ?
N8 C39 1.322(15) . ?
N8 C38 1.359(15) . ?
N9 C41 1.347(15) . ?
N9 C45 1.360(14) . ?
N10 C46 1.330(14) . ?
N10 C50 1.355(15) . ?
N11 C55 1.332(15) . ?
N11 C51 1.370(14) . ?
N12 C58 1.327(14) . ?
N12 C59 1.336(15) . ?
N13 C61 1.352(14) . ?
N13 C65 1.378(14) . ?
N14 C70 1.342(14) . ?
N14 C66 1.357(14) . ?
N15 C75 1.344(14) . ?
N15 C71 1.364(14) . ?
N16 C78 1.348(14) . ?
N16 C79 1.375(14) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.41(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.468(17) . ?
C6 C7 1.377(17) . ?
C7 C8 1.395(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(16) . ?
C8 C16 1.468(16) . ?
C9 C10 1.368(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.488(16) . ?
C11 C12 1.393(19) . ?
C12 C13 1.353(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.39(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(17) . ?
C16 C20 1.433(16) . ?
C17 C18 1.375(16) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.359(16) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(19) . ?
C24 H24A 0.9500 . ?
C25 C26 1.479(17) . ?
C26 C27 1.373(17) . ?
C27 C28 1.429(17) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(17) . ?
C28 C36 1.467(16) . ?
C29 C30 1.381(17) . ?
C29 H29A 0.9500 . ?
C30 C31 1.477(17) . ?
C31 C32 1.355(19) . ?
C32 C33 1.41(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.38(2) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C40 1.401(17) . ?
C36 C37 1.403(17) . ?
C37 C38 1.380(17) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.382(17) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(17) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(17) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(17) . ?
C43 H43A 0.9500 . ?
C44 C45 1.383(16) . ?
C44 H44A 0.9500 . ?
C45 C46 1.459(16) . ?
C46 C47 1.370(15) . ?
C47 C48 1.421(16) . ?
C47 H47A 0.9500 . ?
C48 C49 1.386(16) . ?
C48 C56 1.485(15) . ?
C49 C50 1.386(15) . ?
C49 H49A 0.9500 . ?
C50 C51 1.500(15) . ?
C51 C52 1.392(16) . ?
C52 C53 1.403(16) . ?
C52 H52A 0.9500 . ?
C53 C54 1.362(17) . ?
C53 H53A 0.9500 . ?
C54 C55 1.379(17) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C60 1.369(16) . ?
C56 C57 1.421(15) . ?
C57 C58 1.382(16) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.393(16) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.371(17) . ?
C61 H61A 0.9500 . ?
C62 C63 1.396(18) . ?
C62 H62A 0.9500 . ?
C63 C64 1.401(18) . ?
C63 H63A 0.9500 . ?
C64 C65 1.379(17) . ?
C64 H64A 0.9500 . ?
C65 C66 1.466(16) . ?
C66 C67 1.394(15) . ?
C67 C68 1.399(16) . ?
C67 H67A 0.9500 . ?
C68 C69 1.407(16) . ?
C68 C76 1.476(15) . ?
C69 C70 1.394(15) . ?
C69 H69A 0.9500 . ?
C70 C71 1.486(15) . ?
C71 C72 1.375(16) . ?
C72 C73 1.386(17) . ?
C72 H72A 0.9500 . ?
C73 C74 1.371(18) . ?
C73 H73A 0.9500 . ?
C74 C75 1.398(16) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C76 C80 1.399(16) . ?
C76 C77 1.414(16) . ?
C77 C78 1.375(16) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.357(16) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
O101 C101 1.414(10) . ?
O101 H101 0.8400 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O102 C102 1.414(10) . ?
O102 H102 0.8400 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O103 C103 1.414(10) . ?
O103 H103 0.8400 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
O104 C104 1.414(10) . ?
O104 H104 0.8400 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
O105 C105 1.414(10) . ?
O105 H105 0.8400 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
O106 C106 1.414(10) . ?
O106 H106 0.8400 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
O107 H7B 0.842(10) . ?
O107 H7C 0.840(11) . ?
O108 H8A 0.841(10) . ?
O108 H8B 0.841(11) . ?
O109 H9B 0.842(11) . ?
O109 H9C 0.842(10) . ?
O110 H10S 0.841(10) . ?
O110 H10T 0.841(10) . ?
O111 H11A 0.8400(11) . ?
O111 H11B 0.8400(12) . ?
O112 H12B 0.8400(11) . ?
O112 H12C 0.8400(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O108 H8A O104 0.841(10) 1.95(13) 2.69(3) 146(23) . yes
O108 H8B O105 0.841(11) 2.08(15) 2.80(3) 143(21) . yes
O109 H9B O106 0.842(11) 2.3(2) 2.79(3) 118(19) 1_455 yes
O109 H9C O107 0.842(10) 1.77(4) 2.61(3) 174(24) . yes
O110 H10T O108 0.841(10) 2.2(2) 2.78(3) 123(20) 1_455 yes
O110 H10T O108 0.841(10) 2.4(2) 2.78(3) 110(20) 3_466 yes
O111 H11A O106 0.8400(11) 2.39(2) 2.69(3) 102(2) . yes
O111 H11B O112 0.8400(12) 2.27(3) 2.71(3) 112(2) . yes
O112 H12C O111 0.8400(11) 2.11(3) 2.71(3) 128(3) . yes
O101 H101 Cl4 0.84 2.38 3.207(13) 169.4 3_666 yes
O102 H102 O111 0.84 2.04 2.79(2) 148.5 3_667 yes
O103 H103 O107 0.84 1.94 2.78(2) 175.6 . yes
O104 H104 O103 0.84 1.90 2.71(2) 161.5 3_466 yes
O105 H105 O106 0.84 1.98 2.79(3) 161.9 . yes
O106 H106 O111 0.84 2.06 2.69(3) 131.4 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3 Fe4 O1 Fe5 63(2) . . . . ?
Cl5 Fe4 O1 Fe5 -174(2) . . . . ?
Cl4 Fe4 O1 Fe5 -58(2) . . . . ?
Cl6 Fe5 O1 Fe4 91(2) . . . . ?
Cl8 Fe5 O1 Fe4 -146(2) . . . . ?
Cl7 Fe5 O1 Fe4 -27(2) . . . . ?
Cl11 Fe6 O2 Fe7 -13.3(13) . . . . ?
Cl10 Fe6 O2 Fe7 -133.7(11) . . . . ?
Cl9 Fe6 O2 Fe7 106.2(11) . . . . ?
Cl14 Fe7 O2 Fe6 23.6(13) . . . . ?
Cl13 Fe7 O2 Fe6 -96.7(12) . . . . ?
Cl12 Fe7 O2 Fe6 143.5(11) . . . . ?
N7 Fe1 N2 C10 85.0(9) . . . . ?
N5 Fe1 N2 C10 -94.4(9) . . . . ?
N3 Fe1 N2 C10 -4.4(9) . . . . ?
N1 Fe1 N2 C10 175.7(9) . . . . ?
N7 Fe1 N2 C6 -92.8(9) . . . . ?
N5 Fe1 N2 C6 87.9(9) . . . . ?
N3 Fe1 N2 C6 177.8(9) . . . . ?
N1 Fe1 N2 C6 -2.1(9) . . . . ?
N7 Fe1 N6 C30 0.0(9) . . . . ?
N5 Fe1 N6 C30 179.6(10) . . . . ?
N3 Fe1 N6 C30 89.1(9) . . . . ?
N1 Fe1 N6 C30 -90.2(9) . . . . ?
N7 Fe1 N6 C26 -177.8(10) . . . . ?
N5 Fe1 N6 C26 1.8(9) . . . . ?
N3 Fe1 N6 C26 -88.7(9) . . . . ?
N1 Fe1 N6 C26 92.0(9) . . . . ?
N13 Fe3 N10 C46 94.9(8) . . . . ?
N15 Fe3 N10 C46 -84.6(8) . . . . ?
N9 Fe3 N10 C46 -0.9(8) . . . . ?
N11 Fe3 N10 C46 -178.4(9) . . . . ?
N13 Fe3 N10 C50 -78.9(8) . . . . ?
N15 Fe3 N10 C50 101.5(8) . . . . ?
N9 Fe3 N10 C50 -174.7(9) . . . . ?
N11 Fe3 N10 C50 7.7(8) . . . . ?
N13 Fe3 N14 C70 -179.1(9) . . . . ?
N15 Fe3 N14 C70 -0.2(8) . . . . ?
N9 Fe3 N14 C70 -84.0(8) . . . . ?
N11 Fe3 N14 C70 94.3(8) . . . . ?
N13 Fe3 N14 C66 5.8(9) . . . . ?
N15 Fe3 N14 C66 -175.2(9) . . . . ?
N9 Fe3 N14 C66 100.9(9) . . . . ?
N11 Fe3 N14 C66 -80.8(9) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
Fe1 N1 C1 C2 -179.3(12) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C1 N1 C5 C4 -3.6(19) . . . . ?
Fe1 N1 C5 C4 174.0(11) . . . . ?
C1 N1 C5 C6 176.8(12) . . . . ?
Fe1 N1 C5 C6 -5.6(13) . . . . ?
C3 C4 C5 N1 7(2) . . . . ?
C3 C4 C5 C6 -173.6(14) . . . . ?
C10 N2 C6 C7 -3.2(17) . . . . ?
Fe1 N2 C6 C7 174.6(9) . . . . ?
C10 N2 C6 C5 -178.1(10) . . . . ?
Fe1 N2 C6 C5 -0.3(13) . . . . ?
N1 C5 C6 N2 4.0(15) . . . . ?
C4 C5 C6 N2 -175.6(13) . . . . ?
N1 C5 C6 C7 -170.4(12) . . . . ?
C4 C5 C6 C7 10(2) . . . . ?
N2 C6 C7 C8 -0.7(18) . . . . ?
C5 C6 C7 C8 173.2(12) . . . . ?
C6 C7 C8 C9 3.4(18) . . . . ?
C6 C7 C8 C16 -179.0(11) . . . . ?
C7 C8 C9 C10 -2.4(18) . . . . ?
C16 C8 C9 C10 -180.0(11) . . . . ?
C6 N2 C10 C9 4.3(17) . . . . ?
Fe1 N2 C10 C9 -173.5(9) . . . . ?
C6 N2 C10 C11 -176.0(10) . . . . ?
Fe1 N2 C10 C11 6.2(13) . . . . ?
C8 C9 C10 N2 -1.4(18) . . . . ?
C8 C9 C10 C11 178.9(11) . . . . ?
C15 N3 C11 C12 -1.2(17) . . . . ?
Fe1 N3 C11 C12 -179.2(10) . . . . ?
C15 N3 C11 C10 179.4(10) . . . . ?
Fe1 N3 C11 C10 1.5(12) . . . . ?
N2 C10 C11 N3 -4.7(14) . . . . ?
C9 C10 C11 N3 175.0(11) . . . . ?
N2 C10 C11 C12 176.0(12) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
N3 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 C13 -179.8(13) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C11 N3 C15 C14 0.5(19) . . . . ?
Fe1 N3 C15 C14 178.1(11) . . . . ?
C13 C14 C15 N3 0(2) . . . . ?
C7 C8 C16 C17 -148.6(12) . . . . ?
C9 C8 C16 C17 28.9(18) . . . . ?
C7 C8 C16 C20 30.5(18) . . . . ?
C9 C8 C16 C20 -152.0(12) . . . . ?
C20 C16 C17 C18 -3.7(18) . . . . ?
C8 C16 C17 C18 175.5(11) . . . . ?
C19 N4 C18 C17 1.0(17) . . . . ?
Fe2 N4 C18 C17 -167.9(9) 2_456 . . . ?
C16 C17 C18 N4 1.6(18) . . . . ?
C18 N4 C19 C20 -1.5(17) . . . . ?
Fe2 N4 C19 C20 167.8(9) 2_456 . . . ?
N4 C19 C20 C16 -0.6(19) . . . . ?
C17 C16 C20 C19 3.2(18) . . . . ?
C8 C16 C20 C19 -176.0(11) . . . . ?
C25 N5 C21 C22 0(2) . . . . ?
Fe1 N5 C21 C22 -178.0(13) . . . . ?
N5 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C21 N5 C25 C24 -2(2) . . . . ?
Fe1 N5 C25 C24 176.9(12) . . . . ?
C21 N5 C25 C26 -177.6(12) . . . . ?
Fe1 N5 C25 C26 0.8(14) . . . . ?
C23 C24 C25 N5 3(2) . . . . ?
C23 C24 C25 C26 178.5(15) . . . . ?
C30 N6 C26 C27 -2.7(18) . . . . ?
Fe1 N6 C26 C27 175.1(9) . . . . ?
C30 N6 C26 C25 -179.5(11) . . . . ?
Fe1 N6 C26 C25 -1.8(14) . . . . ?
N5 C25 C26 N6 0.5(16) . . . . ?
C24 C25 C26 N6 -175.4(14) . . . . ?
N5 C25 C26 C27 -176.1(13) . . . . ?
C24 C25 C26 C27 8(2) . . . . ?
N6 C26 C27 C28 2.7(19) . . . . ?
C25 C26 C27 C28 178.9(12) . . . . ?
C26 C27 C28 C29 0.8(19) . . . . ?
C26 C27 C28 C36 -179.4(12) . . . . ?
C27 C28 C29 C30 -4.3(19) . . . . ?
C36 C28 C29 C30 175.9(12) . . . . ?
C26 N6 C30 C29 -0.9(18) . . . . ?
Fe1 N6 C30 C29 -178.7(9) . . . . ?
C26 N6 C30 C31 177.7(11) . . . . ?
Fe1 N6 C30 C31 -0.1(14) . . . . ?
C28 C29 C30 N6 4.4(18) . . . . ?
C28 C29 C30 C31 -174.0(12) . . . . ?
C35 N7 C31 C32 -2.1(19) . . . . ?
Fe1 N7 C31 C32 178.1(11) . . . . ?
C35 N7 C31 C30 179.6(11) . . . . ?
Fe1 N7 C31 C30 -0.2(14) . . . . ?
N6 C30 C31 C32 -178.1(13) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
N6 C30 C31 N7 0.1(15) . . . . ?
C29 C30 C31 N7 178.6(12) . . . . ?
N7 C31 C32 C33 1(2) . . . . ?
C30 C31 C32 C33 179.3(13) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 N7 1(2) . . . . ?
C31 N7 C35 C34 1(2) . . . . ?
Fe1 N7 C35 C34 -179.5(11) . . . . ?
C29 C28 C36 C40 43.7(19) . . . . ?
C27 C28 C36 C40 -136.2(13) . . . . ?
C29 C28 C36 C37 -134.1(13) . . . . ?
C27 C28 C36 C37 46.1(18) . . . . ?
C40 C36 C37 C38 -4.1(19) . . . . ?
C28 C36 C37 C38 173.8(12) . . . . ?
C39 N8 C38 C37 -1.4(18) . . . . ?
Fe2 N8 C38 C37 -177.9(9) . . . . ?
C36 C37 C38 N8 4(2) . . . . ?
C38 N8 C39 C40 -1.0(19) . . . . ?
Fe2 N8 C39 C40 175.7(10) . . . . ?
N8 C39 C40 C36 1(2) . . . . ?
C37 C36 C40 C39 1.9(19) . . . . ?
C28 C36 C40 C39 -175.9(12) . . . . ?
C45 N9 C41 C42 3.9(17) . . . . ?
Fe3 N9 C41 C42 175.0(9) . . . . ?
N9 C41 C42 C43 -1.9(19) . . . . ?
C41 C42 C43 C44 0.7(19) . . . . ?
C42 C43 C44 C45 -1.6(19) . . . . ?
C41 N9 C45 C44 -4.8(16) . . . . ?
Fe3 N9 C45 C44 -176.9(9) . . . . ?
C41 N9 C45 C46 176.0(10) . . . . ?
Fe3 N9 C45 C46 3.9(12) . . . . ?
C43 C44 C45 N9 3.7(17) . . . . ?
C43 C44 C45 C46 -177.2(11) . . . . ?
C50 N10 C46 C47 1.9(16) . . . . ?
Fe3 N10 C46 C47 -171.8(8) . . . . ?
C50 N10 C46 C45 176.9(10) . . . . ?
Fe3 N10 C46 C45 3.2(12) . . . . ?
N9 C45 C46 N10 -4.5(14) . . . . ?
C44 C45 C46 N10 176.3(11) . . . . ?
N9 C45 C46 C47 170.1(11) . . . . ?
C44 C45 C46 C47 -9.0(19) . . . . ?
N10 C46 C47 C48 -0.6(16) . . . . ?
C45 C46 C47 C48 -174.9(10) . . . . ?
C46 C47 C48 C49 -1.4(16) . . . . ?
C46 C47 C48 C56 174.8(10) . . . . ?
C47 C48 C49 C50 2.1(16) . . . . ?
C56 C48 C49 C50 -173.9(10) . . . . ?
C46 N10 C50 C49 -1.2(16) . . . . ?
Fe3 N10 C50 C49 172.5(8) . . . . ?
C46 N10 C50 C51 178.5(9) . . . . ?
Fe3 N10 C50 C51 -7.8(12) . . . . ?
C48 C49 C50 N10 -0.9(17) . . . . ?
C48 C49 C50 C51 179.5(11) . . . . ?
C55 N11 C51 C52 -1.6(16) . . . . ?
Fe3 N11 C51 C52 -178.5(9) . . . . ?
C55 N11 C51 C50 -179.9(10) . . . . ?
Fe3 N11 C51 C50 3.1(12) . . . . ?
N10 C50 C51 N11 2.6(13) . . . . ?
C49 C50 C51 N11 -177.7(11) . . . . ?
N10 C50 C51 C52 -175.8(11) . . . . ?
C49 C50 C51 C52 3.9(19) . . . . ?
N11 C51 C52 C53 0.9(18) . . . . ?
C50 C51 C52 C53 179.2(11) . . . . ?
C51 C52 C53 C54 0.0(18) . . . . ?
C52 C53 C54 C55 -0.2(19) . . . . ?
C51 N11 C55 C54 1.3(17) . . . . ?
Fe3 N11 C55 C54 177.7(9) . . . . ?
C53 C54 C55 N11 -0.5(19) . . . . ?
C49 C48 C56 C60 -36.4(17) . . . . ?
C47 C48 C56 C60 147.7(12) . . . . ?
C49 C48 C56 C57 143.9(12) . . . . ?
C47 C48 C56 C57 -32.0(15) . . . . ?
C60 C56 C57 C58 -3.9(17) . . . . ?
C48 C56 C57 C58 175.9(11) . . . . ?
C59 N12 C58 C57 4.8(18) . . . . ?
Fe2 N12 C58 C57 -171.3(9) . . . . ?
C56 C57 C58 N12 -1.6(18) . . . . ?
C58 N12 C59 C60 -2.5(17) . . . . ?
Fe2 N12 C59 C60 173.6(9) . . . . ?
C57 C56 C60 C59 6.0(17) . . . . ?
C48 C56 C60 C59 -173.8(11) . . . . ?
N12 C59 C60 C56 -2.9(19) . . . . ?
C65 N13 C61 C62 -2.0(18) . . . . ?
Fe3 N13 C61 C62 -178.6(10) . . . . ?
N13 C61 C62 C63 0(2) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C61 N13 C65 C64 4.2(17) . . . . ?
Fe3 N13 C65 C64 -178.8(10) . . . . ?
C61 N13 C65 C66 -175.7(10) . . . . ?
Fe3 N13 C65 C66 1.3(12) . . . . ?
C63 C64 C65 N13 -4(2) . . . . ?
C63 C64 C65 C66 175.4(13) . . . . ?
C70 N14 C66 C67 -3.5(17) . . . . ?
Fe3 N14 C66 C67 171.5(9) . . . . ?
C70 N14 C66 C65 178.5(9) . . . . ?
Fe3 N14 C66 C65 -6.5(13) . . . . ?
N13 C65 C66 N14 2.9(14) . . . . ?
C64 C65 C66 N14 -176.9(12) . . . . ?
N13 C65 C66 C67 -174.9(11) . . . . ?
C64 C65 C66 C67 5(2) . . . . ?
N14 C66 C67 C68 1.8(17) . . . . ?
C65 C66 C67 C68 179.4(11) . . . . ?
C66 C67 C68 C69 2.6(16) . . . . ?
C66 C67 C68 C76 -175.9(10) . . . . ?
C67 C68 C69 C70 -5.1(16) . . . . ?
C76 C68 C69 C70 173.4(10) . . . . ?
C66 N14 C70 C69 0.8(16) . . . . ?
Fe3 N14 C70 C69 -174.3(8) . . . . ?
C66 N14 C70 C71 177.7(10) . . . . ?
Fe3 N14 C70 C71 2.6(12) . . . . ?
C68 C69 C70 N14 3.5(16) . . . . ?
C68 C69 C70 C71 -173.0(10) . . . . ?
C75 N15 C71 C72 -0.5(16) . . . . ?
Fe3 N15 C71 C72 -173.2(9) . . . . ?
C75 N15 C71 C70 177.3(9) . . . . ?
Fe3 N15 C71 C70 4.5(12) . . . . ?
N14 C70 C71 N15 -4.6(13) . . . . ?
C69 C70 C71 N15 172.2(10) . . . . ?
N14 C70 C71 C72 173.1(11) . . . . ?
C69 C70 C71 C72 -10.2(18) . . . . ?
N15 C71 C72 C73 -1.9(18) . . . . ?
C70 C71 C72 C73 -179.3(11) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C71 N15 C75 C74 2.7(17) . . . . ?
Fe3 N15 C75 C74 174.4(9) . . . . ?
C73 C74 C75 N15 -2.5(19) . . . . ?
C67 C68 C76 C80 146.8(11) . . . . ?
C69 C68 C76 C80 -31.6(15) . . . . ?
C67 C68 C76 C77 -33.4(17) . . . . ?
C69 C68 C76 C77 148.1(11) . . . . ?
C80 C76 C77 C78 2.4(16) . . . . ?
C68 C76 C77 C78 -177.3(11) . . . . ?
C79 N16 C78 C77 -4.0(17) . . . . ?
Fe2 N16 C78 C77 173.8(9) 4_766 . . . ?
C76 C77 C78 N16 0.9(18) . . . . ?
C78 N16 C79 C80 3.8(16) . . . . ?
Fe2 N16 C79 C80 -174.1(8) 4_766 . . . ?
N16 C79 C80 C76 -0.6(18) . . . . ?
C77 C76 C80 C79 -2.6(17) . . . . ?
C68 C76 C80 C79 177.2(10) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 559 185 ' '
2 0.046 0.156 0.786 11 3 ' '
3 0.500 0.500 1.000 559 185 ' '
4 0.178 0.584 0.733 6 3 ' '
5 0.322 0.084 0.767 6 3 ' '
6 0.454 0.656 0.714 11 4 ' '
7 0.546 0.344 0.286 11 3 ' '
8 0.677 0.916 0.233 6 3 ' '
9 0.822 0.416 0.267 6 3 ' '
10 0.954 0.844 0.214 11 4 ' '
